ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate

C14H23FN4O4 — CID 103120979

IUPACethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCF)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H23FN4O4/c1-5-22-12(20)11-10(19(18-17-11)8-6-7-15)9-16-13(21)23-14(2,3)4/h5-9H2,1-4H3,(H,16,21)
InChIKeyKVEVYTBULORAOZ-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.84
Rot. Bonds7

About ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate

ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate (PubChem CID 103120979) has the molecular formula C14H23FN4O4 and a molecular weight of 330.36 g/mol. Its IUPAC name is ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
PubChem CID103120979
Molecular FormulaC14H23FN4O4
Molecular Weight330.36 g/mol
Exact Mass330.17
IUPAC Nameethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCF)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H23FN4O4/c1-5-22-12(20)11-10(19(18-17-11)8-6-7-15)9-16-13(21)23-14(2,3)4/h5-9H2,1-4H3,(H,16,21)
InChIKeyKVEVYTBULORAOZ-UHFFFAOYSA-N
XLogP1.84
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate (CID 103120979) is ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CCCF)c1CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate?
The InChIKey is KVEVYTBULORAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4O4/c1-5-22-12(20)11-10(19(18-17-11)8-6-7-15)9-16-13(21)23-14(2,3)4/h5-9H2,1-4H3,(H,16,21).
What are the key properties of ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate?
ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate has a molecular weight of 330.36 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoropropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate is sourced from PubChem (CID 103120979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).